Download e-book for kindle: Computational modeling for homogeneous and enzymatic by Keiji Morokuma, Djamaladdin G. Musaev

By Keiji Morokuma, Djamaladdin G. Musaev

ISBN-10: 3527318437

ISBN-13: 9783527318438

The following, the world's such a lot energetic and efficient computational scientists from academia and current tested, powerful and strong instruments for knowing catalysts. With its vast scope — nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and lots more and plenty extra — this booklet represents an in depth wisdom base for designing effective catalysts, permitting readers to enhance the functionality in their personal catalysts.

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Additional info for Computational modeling for homogeneous and enzymatic catalysis: a knowledge-base for designing efficient catalysts

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From the X-ray structure [14], the geometry optimization led to two different conformers of Gln83 residue in the ‘‘active site only’’ model (either the oxo or the aNH2 group of Gln83 facing Trp157), while Trp157 deviated significantly from its position in the X-ray structure. 3. In general, selenenic acid [EaSeOH] formation could occur either via a concerted or stepwise mechanism. 2 kcal molÀ1 higher than that for the stepwise mechanism [25]. In this ONIOM (QM:MM) study, the aforementioned theoretical conclusions from the previous study are fully utilized to investigate the reaction mechanism of H2O2 reduction catalyzed by GPx; here we only investigate the mechanisms identified as plausible in the ‘‘active site only’’ study.

They define the equatorial ligand field of an octahedral ion, leaving open two axial coordination sites. They all consist of four five-membered rings with four carbons and a nitrogen atom, similar to pyrrole and are, therefore, usually referred to as tetrapyrroles. The nitrogen atoms coordinate to the central ion in Computational Modeling for Homogeneous and Enzymatic Catalysis. A Knowledge-Base for Designing Efficient Catalysts. K. Morokuma and D. G. ) Copyright 6 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ISBN: 978-3-527-31843-8 28 2 A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands all cases.

Therefore, to avoid these side reactions, in this study, the ‘‘nitration’’ pathway is investigated only for HNOOH substrate. 13 Optimized structures (distances in A˚) and energies relative to the reactants [with and without (in parenthesis) solvent effects, in kcal molÀ1 ] of intermediates and transition states in Reaction (1) for the isomerization and direct mechanisms in the ‘‘nitration’’ pathway using peroxynitrous acid (ONOOH) as a substrate. 4 Results and Discussion mechanisms: (1) isomerization and (2) direct.

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Computational modeling for homogeneous and enzymatic catalysis: a knowledge-base for designing efficient catalysts by Keiji Morokuma, Djamaladdin G. Musaev


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